MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC01719683

MMsINC code: MMs02344779

Type: Tautomer
Formula: C₈H₁₀N₄

SMILES:

n1ccccc1NC=1NCCN=1

InChI:

InChI=1/C8H10N4/c1-2-4-9-7(3-1)12-8-10-5-6-11-8/h1-4H,5-6H2,(H2,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4431 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 162.196 g/mol	logS: -0.72492	SlogP: 0.4527	Reactive groups: 0

Topological Properties
Globularity: 0.018801	Sterimol/B1: 2.41099	Sterimol/B2: 2.43205	Sterimol/B3: 3.26299
Sterimol/B4: 4.58978	Sterimol/L: 11.6218

Surface and Volume Properties
Accessible surface: 360.778	Positive charged surface: 289.385	Negative charged surface: 71.3935	Volume: 158.875
Hydrophobic surface: 267.328	Hydrophilic surface: 93.45

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02344778
NCID-ZINC01719683